(E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[3-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one

C31H39N3O2 — CID 11444806

IUPAC(E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[3-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one
SMILESCc1cc(C)cc(-c2ccc(OCCN(C)C)c(/C=C/C(=O)c3cccc(NCCN(C)C)c3)c2)c1
InChIInChI=1S/C31H39N3O2/c1-23-18-24(2)20-28(19-23)25-11-13-31(36-17-16-34(5)6)27(21-25)10-12-30(35)26-8-7-9-29(22-26)32-14-15-33(3)4/h7-13,18-22,32H,14-17H2,1-6H3/b12-10+
InChIKeyHPYATVSQEZULEX-ZRDIBKRKSA-N
MW485.67 g/mol
LogP5.78
Rot. Bonds12

About (E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[3-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one

(E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[3-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one (PubChem CID 11444806) has the molecular formula C31H39N3O2 and a molecular weight of 485.67 g/mol. Its IUPAC name is (E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[3-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[3-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one
PubChem CID11444806
Molecular FormulaC31H39N3O2
Molecular Weight485.67 g/mol
Exact Mass485.30
IUPAC Name(E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[3-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one
SMILESCc1cc(C)cc(-c2ccc(OCCN(C)C)c(/C=C/C(=O)c3cccc(NCCN(C)C)c3)c2)c1
InChIInChI=1S/C31H39N3O2/c1-23-18-24(2)20-28(19-23)25-11-13-31(36-17-16-34(5)6)27(21-25)10-12-30(35)26-8-7-9-29(22-26)32-14-15-33(3)4/h7-13,18-22,32H,14-17H2,1-6H3/b12-10+
InChIKeyHPYATVSQEZULEX-ZRDIBKRKSA-N
XLogP5.78
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[3-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[3-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one (CID 11444806) is (E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[3-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[3-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[3-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one is Cc1cc(C)cc(-c2ccc(OCCN(C)C)c(/C=C/C(=O)c3cccc(NCCN(C)C)c3)c2)c1.
What is the InChIKey of (E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[3-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one?
The InChIKey is HPYATVSQEZULEX-ZRDIBKRKSA-N. The full InChI is InChI=1S/C31H39N3O2/c1-23-18-24(2)20-28(19-23)25-11-13-31(36-17-16-34(5)6)27(21-25)10-12-30(35)26-8-7-9-29(22-26)32-14-15-33(3)4/h7-13,18-22,32H,14-17H2,1-6H3/b12-10+.
What are the key properties of (E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[3-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one?
(E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[3-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one has a molecular weight of 485.67 g/mol, XLogP of 5.78, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[3-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one is sourced from PubChem (CID 11444806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).